[1-(2-bromoethyl)cyclopropyl] methanesulfonate

C6H11BrO3S — CID 121433318

IUPAC[1-(2-bromoethyl)cyclopropyl] methanesulfonate
SMILESCS(=O)(=O)OC1(CCBr)CC1
InChIInChI=1S/C6H11BrO3S/c1-11(8,9)10-6(2-3-6)4-5-7/h2-5H2,1H3
InChIKeyQBJDDEFLISUELA-UHFFFAOYSA-N
MW243.12 g/mol
LogP1.28
Rot. Bonds4

About [1-(2-bromoethyl)cyclopropyl] methanesulfonate

[1-(2-bromoethyl)cyclopropyl] methanesulfonate (PubChem CID 121433318) has the molecular formula C6H11BrO3S and a molecular weight of 243.12 g/mol. Its IUPAC name is [1-(2-bromoethyl)cyclopropyl] methanesulfonate.

Molecular Properties

Compound Name[1-(2-bromoethyl)cyclopropyl] methanesulfonate
PubChem CID121433318
Molecular FormulaC6H11BrO3S
Molecular Weight243.12 g/mol
Exact Mass241.96
IUPAC Name[1-(2-bromoethyl)cyclopropyl] methanesulfonate
SMILESCS(=O)(=O)OC1(CCBr)CC1
InChIInChI=1S/C6H11BrO3S/c1-11(8,9)10-6(2-3-6)4-5-7/h2-5H2,1H3
InChIKeyQBJDDEFLISUELA-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylsulfonyloxycyclopropyl)acetic acid
CID 11816387
[1-(2-methylpropyl)cyclohexyl] methanesulfonate
CID 142794545
[1-(2-bromoethyl)cyclopropyl]oxy-trimethylsilane
CID 19766111
[1-(2-bromoethyl)cyclopropyl] sulfite
CID 121433342
1-(3-bromopropyl)-1-(methylsulfonylmethyl)cyclopropane
CID 165443067
tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 156653276
[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
CID 11043465
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylsulfonyloxycyclopropyl)ethyl] methanesulfonate
CID 102424780
1-(1-methylcyclopropyl)ethyl methanesulfonate
CID 102620845
[(2S,3S,4R,5S)-1,2,5,6-tetrabromo-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98532651
[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate
CID 173099080

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoethyl)cyclopropyl] methanesulfonate?
The IUPAC name of [1-(2-bromoethyl)cyclopropyl] methanesulfonate (CID 121433318) is [1-(2-bromoethyl)cyclopropyl] methanesulfonate.
What is the SMILES notation for [1-(2-bromoethyl)cyclopropyl] methanesulfonate?
The canonical SMILES for [1-(2-bromoethyl)cyclopropyl] methanesulfonate is CS(=O)(=O)OC1(CCBr)CC1.
What is the InChIKey of [1-(2-bromoethyl)cyclopropyl] methanesulfonate?
The InChIKey is QBJDDEFLISUELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3S/c1-11(8,9)10-6(2-3-6)4-5-7/h2-5H2,1H3.
What are the key properties of [1-(2-bromoethyl)cyclopropyl] methanesulfonate?
[1-(2-bromoethyl)cyclopropyl] methanesulfonate has a molecular weight of 243.12 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromoethyl)cyclopropyl] methanesulfonate is sourced from PubChem (CID 121433318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).